CID 158824936

C36H35BBr9N8NaO6P — CID 158824936

IUPAC—
SMILESBrCc1cn2c(Br)cccc2n1.BrP(Br)Br.CCOC(=O)C(=O)CBr.CCOC(=O)c1cn2c(Br)cccc2n1.Nc1cccc(Br)n1.OCc1cn2c(Br)cccc2n1.[B].[H-].[Na+]
InChIInChI=1S/C10H9BrN2O2.C8H6Br2N2.C8H7BrN2O.C5H5BrN2.C5H7BrO3.B.Br3P.Na.H/c1-2-15-10(14)7-6-13-8(11)4-3-5-9(13)12-7;9-4-6-5-12-7(10)2-1-3-8(12)11-6;9-7-2-1-3-8-10-6(5-12)4-11(7)8;6-4-2-1-3-5(7)8-4;1-2-9-5(8)4(7)3-6;;1-4(2)3;;/h3-6H,2H2,1H3;1-3,5H,4H2;1-4,12H,5H2;1-3H,(H2,7,8);2-3H2,1H3;;;;/q;;;;;;;+1;-1
InChIKeyNYIZCPFHPYGLSC-UHFFFAOYSA-N
MW1459.64 g/mol
LogP8.93
Rot. Bonds7

About CID 158824936

CID 158824936 (PubChem CID 158824936) has the molecular formula C36H35BBr9N8NaO6P and a molecular weight of 1459.64 g/mol.

Molecular Properties

Compound NameCID 158824936
PubChem CID158824936
Molecular FormulaC36H35BBr9N8NaO6P
Molecular Weight1459.64 g/mol
Exact Mass1450.51
IUPAC Name—
SMILESBrCc1cn2c(Br)cccc2n1.BrP(Br)Br.CCOC(=O)C(=O)CBr.CCOC(=O)c1cn2c(Br)cccc2n1.Nc1cccc(Br)n1.OCc1cn2c(Br)cccc2n1.[B].[H-].[Na+]
InChIInChI=1S/C10H9BrN2O2.C8H6Br2N2.C8H7BrN2O.C5H5BrN2.C5H7BrO3.B.Br3P.Na.H/c1-2-15-10(14)7-6-13-8(11)4-3-5-9(13)12-7;9-4-6-5-12-7(10)2-1-3-8(12)11-6;9-7-2-1-3-8-10-6(5-12)4-11(7)8;6-4-2-1-3-5(7)8-4;1-2-9-5(8)4(7)3-6;;1-4(2)3;;/h3-6H,2H2,1H3;1-3,5H,4H2;1-4,12H,5H2;1-3H,(H2,7,8);2-3H2,1H3;;;;/q;;;;;;;+1;-1
InChIKeyNYIZCPFHPYGLSC-UHFFFAOYSA-N
XLogP8.93
TPSA180.71 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001459.64
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158824936?
The IUPAC name of CID 158824936 (CID 158824936) is not available.
What is the SMILES notation for CID 158824936?
The canonical SMILES for CID 158824936 is BrCc1cn2c(Br)cccc2n1.BrP(Br)Br.CCOC(=O)C(=O)CBr.CCOC(=O)c1cn2c(Br)cccc2n1.Nc1cccc(Br)n1.OCc1cn2c(Br)cccc2n1.[B].[H-].[Na+].
What is the InChIKey of CID 158824936?
The InChIKey is NYIZCPFHPYGLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2.C8H6Br2N2.C8H7BrN2O.C5H5BrN2.C5H7BrO3.B.Br3P.Na.H/c1-2-15-10(14)7-6-13-8(11)4-3-5-9(13)12-7;9-4-6-5-12-7(10)2-1-3-8(12)11-6;9-7-2-1-3-8-10-6(5-12)4-11(7)8;6-4-2-1-3-5(7)8-4;1-2-9-5(8)4(7)3-6;;1-4(2)3;;/h3-6H,2H2,1H3;1-3,5H,4H2;1-4,12H,5H2;1-3H,(H2,7,8);2-3H2,1H3;;;;/q;;;;;;;+1;-1.
What are the key properties of CID 158824936?
CID 158824936 has a molecular weight of 1459.64 g/mol, XLogP of 8.93, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158824936 is sourced from PubChem (CID 158824936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).